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MMsINC code: MMs02364297

Type: Ionized
Formula: C₁₃H₂₁N₄O₄+

SMILES:

O=C1NC(=O)CN(C1)C(C([NH+]1CC(=O)NC(=O)C1)CC)C

InChI:

InChI=1/C13H20N4O4/c1-3-9(17-6-12(20)15-13(21)7-17)8(2)16-4-10(18)14-11(19)5-16/h8-9H,3-7H2,1-2H3,(H,14,18,19)(H,15,20,21)/p+1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6076 kcal/mol

Physical Properties
Molecular Weight: 297.335 g/mol	logS: -1.63556	SlogP: -3.3468	Reactive groups: 0

Topological Properties
Globularity: 0.277368	Sterimol/B1: 3.0591	Sterimol/B2: 3.60614	Sterimol/B3: 4.75844
Sterimol/B4: 7.2012	Sterimol/L: 11.2107

Surface and Volume Properties
Accessible surface: 492.797	Positive charged surface: 302.44	Negative charged surface: 190.357	Volume: 276.375
Hydrophobic surface: 200.072	Hydrophilic surface: 292.725

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02364296
NCID-ZINC01755322